pdb-tools>=2.5.0
biopython==1.*
jsonpickle>=2.1.0
numpy==2.*
pyyaml>=6.0
scipy>=1.10.0
toml>=0.10.2
pandas==2.*
prodigy-prot==2.3.0
prodigy-lig==1.1.4
plotly==6.8.0
freesasa>=2.2.1
psutil>=7.2.2
gdock>=0.5.0

[dev]
coverage==7.14.3
pytest==9.1.1
pytest-cov==7.1.0
hypothesis==6.155.7
pytest-mock==3.15.1
fastapi==0.138.2
httpx==0.28.1
kaleido==1.3.0
pytest-random-order==1.2.0
ruff>=0.14

[docs]
sphinx>=7
sphinx-argparse>=0.4.0
sphinx_rtd_theme>=3.0.1
CommonMark>=0.9.1
myst-parser>=3.0.1

[mpi]
mpi4py>=4.0.2

[notebooks]
py3Dmol>=2.5.2
marimo>=0.17.6
jupyter
